MMsINC Database Search


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MMsINC code: MMs00092951

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1ccccc1C\1N(CCN2CC[NH2+]CC2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/p+1/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0531 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.18632	SlogP: 0.0846	Reactive groups: 1

Topological Properties
Globularity: 0.121969	Sterimol/B1: 3.67481	Sterimol/B2: 3.8636	Sterimol/B3: 4.26924
Sterimol/B4: 7.44265	Sterimol/L: 16.0103

Surface and Volume Properties
Accessible surface: 584.374	Positive charged surface: 396.624	Negative charged surface: 187.75	Volume: 329.625
Hydrophobic surface: 422.054	Hydrophilic surface: 162.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00092944
ASINEX-ZINC00209893